ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate

C21H21NO5S — CID 18730795

IUPACethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\N(C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-3-27-21(24)20(28(25,26)19-13-8-5-9-14-19)15-10-16-22(17(2)23)18-11-6-4-7-12-18/h4-16H,3H2,1-2H3/b16-10+,20-15+
InChIKeyHVBQBSUYQFNMEE-NWNFKSAJSA-N
MW399.47 g/mol
LogP3.47
Rot. Bonds7

About ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate

ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate (PubChem CID 18730795) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate
PubChem CID18730795
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Nameethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C\C=C\N(C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H21NO5S/c1-3-27-21(24)20(28(25,26)19-13-8-5-9-14-19)15-10-16-22(17(2)23)18-11-6-4-7-12-18/h4-16H,3H2,1-2H3/b16-10+,20-15+
InChIKeyHVBQBSUYQFNMEE-NWNFKSAJSA-N
XLogP3.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58911992
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
octyl 2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 59996529
ethyl 2-(benzenesulfonyl)-5-morpholin-4-ylpenta-2,4-dienoate
CID 88566624
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate
CID 58175116
octyl (2Z,4E)-2-(benzenesulfonyl)-5-(diethylamino)penta-2,4-dienoate;1,1,3,3-tetramethoxypropane;toluene
CID 159229810
octyl (2Z,4E)-5-(N-acetylanilino)-2-(trifluoromethyl)penta-2,4-dienoate
CID 143968126
2,3-bis[[(2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoyl]oxy]propyl (2Z,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoate
CID 58814463
heptyl 2-(benzenesulfonyl)-5-carbazol-9-ylpenta-2,4-dienoate
CID 76653749
2-ethylhexyl (2E,4E)-2-(benzenesulfonyl)-5-iodopenta-2,4-dienoate
CID 88945362
(2E,4E)-5-(N-acetylanilino)-2-cyanopenta-2,4-dienoic acid
CID 89387177
ethyl 3-(N-methylanilino)prop-2-enoate
CID 174882513

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate (CID 18730795) is ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate is CCOC(=O)/C(=C\C=C\N(C(C)=O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate?
The InChIKey is HVBQBSUYQFNMEE-NWNFKSAJSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-27-21(24)20(28(25,26)19-13-8-5-9-14-19)15-10-16-22(17(2)23)18-11-6-4-7-12-18/h4-16H,3H2,1-2H3/b16-10+,20-15+.
What are the key properties of ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate?
ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate has a molecular weight of 399.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-5-(N-acetylanilino)-2-(benzenesulfonyl)penta-2,4-dienoate is sourced from PubChem (CID 18730795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).